• Title/Summary/Keyword: G3 calculation

Search Result 365, Processing Time 0.029 seconds

PMO Theory of Orbital Interactions (Part 7). $\sigma-\pi$ Interactions

  • Kong, Byung-Hoo;Lee, Byung-Choon;Lee, Ik-Choon;Yang, Ki-Yull
    • Bulletin of the Korean Chemical Society
    • /
    • v.6 no.5
    • /
    • pp.277-279
    • /
    • 1985
  • Orbital interactions of the types, ${\sigma}-{\pi},\;{\sigma}^*-{\pi},\;{\sigma}-{\pi}^*\;and\;{\sigma}^*-{\pi}^*$ are investigated for the rotamers of ${\alpha}$-X-acetones (X = F and Cl) using STO-3G method of calculation. It was found that the interactions are possible only in gauche forms, and the ${\sigma}^*-{\pi}^*$ interactions are in general greater than the $\sigma-\pi$ interactions due to the greater overlap, in spite of the greater energy gap involved; the greater ${\sigma}^*-{\pi}^*$ interaction causes greater lowering of ${\pi}^*$ level relative to the lowering of ${\sigma}$ in the ${\sigma}-{\pi}$ interaction so that both ${\sigma}-{\pi}^*$ and $n-{\pi}^*$ interactions are enhanced in the gauche forms. The extra stability of the gauche form and the red shift in the $n-{\pi}^*$ transition are thus found to be natural corollaries of the greater ${\sigma}^*-{\pi}^*$ interaction in the gauche forms.

Comparison of N2O Emissions by Greenhouse Gas Emission Estimation Method (온실가스 배출량 산정 방법에 따른 N2O 배출량 비교)

  • Kang, Soyoung;Cho, Chang-Sang;Kim, Seungjin;Kang, Seongmin;Yoon, Hyeongi;Jeon, Eui-Chan
    • Journal of Climate Change Research
    • /
    • v.6 no.3
    • /
    • pp.175-184
    • /
    • 2015
  • In this study GC and PAS were used to calculate $N_2O$ concentration of exhaust gas from Wood Chip combustion system. Fuel supplied to the incinerator was collected and analyzed and then the analysis result was used to calculate $N_2O$ emissions. Tier 3 and Tier 4 Method were used to calculate the $N_2O$ emissions. Plant's Specific emission factor of $N_2O$ by Tier 3 Method was 0.35 kg/TJ, while default emission factor of Wood?Wood Waste proposed by 2006 IPCC G/L was 4 kg/TJ. So the $N_2O$ emission factor of this study was 3.65 kg/TJ lower compared to the IPCC G/L. The total emissions calculated by Plant's specific emission factor was 4.22 kg during the measuring period, but by Tier 4 Method it was 7.88 kg. This difference in emissions was caused by the difference of continuous measuring and intermittent sampling. It would be necessary to apply continuous measuring to calculate emissions of $Non-CO_2$ gas whose the density distribution is relatively high. However currently, according to the target management guideline of greenhouse gas and energy, the continuous measuring method to calculate greenhouse gas emission is applied only to $CO_2$. Therefore for reliable greenhouse gas emission calculation it would be necessary to apply continuous measuring to calculate $Non-CO_2$ gas emission.

Efficiency of Mineral Nitrogen Fertilization on Yiled and Botanical Composition of Grassland II. Seasonal distribution of dry matter yield and economical mineral nitrogen application on grassland (무기태 질소시비가 초지의 수량과 식생구성에 미치는 영향 I. 초지수량의 계절적 분포와 경제적 무기태 질소시비한계)

  • ;G. Schechtner
    • Journal of The Korean Society of Grassland and Forage Science
    • /
    • v.10 no.3
    • /
    • pp.158-163
    • /
    • 1990
  • This experiment was to study the effect of pure mineral nitrogen fertilizing on seasonal distribution of dry matter yield and the advisable mineral nitrogen amounts on grassland. The results were as follows: 1. With longer regrowth periods the absolute dry matter yields and the nitrogen-efficiences due to nitrogen fertilizing increased substantially, whereas the quality declined at the relatively lesser cutting frequencies. 2. The first cut at 3-cut regimes, the first and fourth cut at 4-cut regimes, and the second and last cut at 5-and 6-cut regimes showed the highest nitrogen-efficiency, respectively. 3. By the sigmaformed process of production curve the most efficient mineral N-dressing rate per ha and cut was calculated: 42-56kg N on the 3-cut areas, 39-55kg N on the 4-cut areas, 38-47kg N on the 5-cut areas and 35-48kg N/ha/cut on the &cut areas. 4. In dependence on site and kind of calculation the economical borders were reached with the following dressings of mineral N/ha/cut: 90-100kg on the 3-cut areas, 70-100kg on the 4-cut areas and 50- 90kg on the 5-and 6-cut areas.

  • PDF

First Principles Calculations on Magnetism of CrPt3(001) Thin Films (CrPt3(001) 박막의 자성: 제일원리계산)

  • Jeong, Tae Sung;Jekal, Soyoung;Rhim, S.H.;Hong, S.C.
    • Journal of the Korean Magnetics Society
    • /
    • v.27 no.2
    • /
    • pp.41-48
    • /
    • 2017
  • Recent study shows that ordered alloy of $L1_2$ $XPt_3$ (M = V, Cr, Mn, Co, and Fe) exhibits various magnetic phases such as ferromagnetic-to-antiferromagnetic transition at the $MnPt_3$ surface. Moreover, it has been argued that $CrPt_3$, in particular, possess large magnetocrystalline anisotropy and Kerr rotation with possible violation of Hund's rule. As such, we extend our work to thickness dependence of the magnetic structure of $CrPt_3$ thin film using density functional theory. Magnetic ground state of the bulk $CrPt_3$ turns out to be ferromagnetic (FM), where other magnetic phases such as A-type (A-AF), C-type (C-AF), and G-type antiferromagnetic (G-AF) state have higher total energies than FM by 0.517, 0.591, and 0.183 eV, respectively, and magnetic moments of Cr in bulk are respectively 2.807 (FM), 2.805 (A-AF), 2.794 (C-AF) and $2.869_{{\mu}_B}$ (G-AF). We extend our study to $CrPt_3$(001) thin films with CrPt-and Pt-termination. The thickness and surface-termination dependences of magnetism are investigated for 3-9 monolayers (ML), where different magnetic phases from bulk emerge: C-AF for CrPt-terminated 3 ML and G-AF for Pt-terminated 5 ML have energy difference relative to FM by 8 and 54 meV, respectively. Furthermore, thickness- and surface-termination-dependent magnetocrystalline anisotropies of the $CrPt_3$(001) films are discussed.

Determination of Air-dry Density of Wood with Polychromatic X-ray and Digital Detector

  • Kim, Chul-Ki;Kim, Kwang-Mo;Lee, Sang-Joon;Lee, Jun-Jae
    • Journal of the Korean Wood Science and Technology
    • /
    • v.45 no.6
    • /
    • pp.836-845
    • /
    • 2017
  • Gravimetric method is usually used to evaluate air-dry density, which is governing physical or mechanical properties of wood. Although it had high evaluation accuracy, the method is time consuming process. Thus, this study was conducted to estimate air-dry density of wood with high accuracy by using polychromatic X-ray and digital detector as alternative of gravimetric method. To quantify polychromatic X-ray projection for evaluating air-dry density, Lambert-Beer's law with the integral value of probability function was used. The integral value was used as weighting factor in the law, and it was determined by conducting simple test at various penetration depths and tube voltage. Mass attenuation coefficient (MAC) of wood also calculated by investigating polychromatic X-ray projection according to species, penetration depth and tube voltage. The species had not an effect on change of MAC. Finally, an air-dry density of wood was estimated by applying the integral value, MAC and Lambert-Beer's law to polychromatic X-ray projection. As an example, the relation of the integral value (${\alpha}$) according to penetration depth (t, cm) at tube voltage of 35 kV was ${\alpha}=-0.00091t{\times}0.0184$ while the regression of the MAC (${\mu}$, $cm^2/g$) was ${\mu}=0.5414{\exp}(-0.0734t)$. When calculation of root mean squared error (RMSE) was performed to check the estimation accuracy, RMSE at 35, 45 and 55 kV was 0.010, 0.013 and $0.009g/cm^3$, respectively. However, partial RMSE in relation to air-dry density was varied according to tube voltage. The partial RMSE below air-dry density of $0.41g/cm^3$ was $0.008g/cm^3$ when tube voltage of 35 kV was used. Meanwhile, the partial RMSE above air-dry density of $0.41g/cm^3$ decreased as tube voltage increased. It was conclude that the accuracy of estimation with polychromatic X-ray and digital detector was quite high if the integral value and MAC of wood were determined precisely or a condition of examination was chosen properly. It was seemed that the estimation of air-dry density by using polychromatic X-ray system can supplant the gravimetric method.

Three-Dimensional Modeling of the Solar Active Region

  • Inoue, S.;Magara, T.;Choe, G.S.;Kusano, K.;Shiota, D.;Yamamoto, T.T.;Watari, S.
    • The Bulletin of The Korean Astronomical Society
    • /
    • v.37 no.1
    • /
    • pp.85.2-85.2
    • /
    • 2012
  • In this paper, we introduce the 3D modeling of the coronal magnetic field in the solar active region by extrapolating from the 2D observational data numerically. First, we introduce a nonlinear force-free field (NLFFF) extrapolation code based on the MHD-like relaxation method implementing the cleaning a numerical error for Div B proposed by Dedner et al. 2002 and the multi-grid method. We are able to reconstruct the ideal force-free field, which was introduced by Low & Lou (1990), in high accuracy and achieve the faster speed in the high-resolution calculation (512^3 grids). Next we applied our NLFFF extrapolation to the solar active region NOAA 10930. First of all, we compare the 3D NLFFF with the flare ribbons of Ca II images observed by the Solar Optical Telescope (SOT) aboard on the Hinode. As a result, it was found that the location of the two foot-points of the magnetic field lines well correspond to the flare ribbon. The result indicates that the NLFFF well capture the 3D structure of magnetic field in the flaring region. We further report the stability of the magnetic field by estimating the twist value of the field line and finally suggest the flare onset mechanism.

  • PDF

Physical and Hand Properties of the Knitted Fabrics From Machine Knitting Fancy Yarns (기계편용 장식사 니트소재의 물성 및 감성 평가)

  • Park, Key-Yoon;Park, Myung-Ja
    • Journal of the Korea Fashion and Costume Design Association
    • /
    • v.10 no.2
    • /
    • pp.125-138
    • /
    • 2008
  • For physical and hand property evaluation of fabrics, the knitted fabrics from 11 types of machines knitting fancy yarns, boucle (M1), knot (M2), snarl (M3), and slub (M4), tamtam (M5), tubular (M6), fur 1 (M7), bead (M8), fur 2 (M9), fur 3 (M10), and ladder (M11) yarns, were prepared with 7-10 G plain stitch. Washing test and pilling test had also been carried out. For hand properties by objective sensibility evaluation, 17 items of sir mechanical properties using KES-FB (Kawabata Evaluation System) had been measured. Then hand values of knitted fabrics were calculated with a calculation formula, namely KN-402-KT. Finally the total hand values were obtained through KN-301-WINTER. As a result of physical properties and objective evaluation for machines knitting fancy fabrics, most of them shrank in the direction of wale and course after the washing test, in which their shrinkage rate had a maximum of 3.5%. Therefore, the washing test indicated that the shrinkage ratio of knitted fabrics had a minor change. The results of the pilling test are mostly 4-5th grade, and all of the machines knitting fancy fabrics showed good results in the pilling resistance. In hand properties and objective sensibility evaluation, twisted fancy yarns, such as boucle (M1), knot (M2), snarl (M3), and slub (M4), were superior to bonding rigidity (B) and shear rigidity (G). The surface property between course and wale differs in all samples and course direction is tougher than wale direction. FUKURAMI (fullness and softness) of all samples have high values, besides NUMERI (smoothness) of tamtam (M5) and boucle (M1), which were rather good. Most samples except fur 1 (M7) had low KOSHI (stiffness) value. The total hand value (THV) of twisted yarns was low. This study proves that manufacturers, who plan knitting yarn products and knit fashion, can apply these data to develop machines knitting yarns and knits that fit the consumers' demands.

  • PDF

Theoretical Investigation for the Adsorption of Atmospheric Harmful Gases on the Germanene Sheet (게르마닌 시트의 대기오염 기체 흡착에 대한 이론적 연구)

  • Seo, Hyun-Il;Kim, DongHyun;Baek, SooJin;Shin, ChangHo;Kim, SeungJoon
    • Journal of the Korean Chemical Society
    • /
    • v.64 no.6
    • /
    • pp.334-344
    • /
    • 2020
  • The adsorption of various atmospheric harmful gases (COx, NOx, SOx) on graphene-like Germanene 2D sheet was theoretically investigated using density functional theory(DFT) method. The structures were fully optimized at the B3LYP/cc-pvDZ and CAM-B3LYP/cc-pvDZ levels of theory and confirmed to be a local minimum by the calculation of the harmonic vibrational frequencies. The adsorptions of gases on the Germanene sheet were predicted to be a physisorption process for CO, CO2, NO, and SO2 gases but to be a chemisorption process for NO2, SO, and SO2 gases.

Nutrient Requirements of Exercising Swamp Buffalo, Bubalus bubalis, from Materials Balance and In Vivo Body Composition by the Body Density Method. I. Aspects of Energy and Protein Metabolism in Working Cows

  • Mahardika, IG.;Sastradipradja, D.;Sutardi, T.;Sumadi, IK.
    • Asian-Australasian Journal of Animal Sciences
    • /
    • v.13 no.5
    • /
    • pp.605-612
    • /
    • 2000
  • Four young swamp buffalo cows of similar age ranging in weight between 280 to 380 kg and trained to do physical work were used in a study to determine energy and protein requirements for draught using a $4{\times}4$ Latin square designed experiment. The experiment consisted of field trials employing 4 levels of work load, e.g. no work as control, and loads amounting 450 to 500 Newton (N) pulled continuously for 1, 2 and 3 h daily for 14 consecutive days. Cows were fed king grass (Penisetum purpuroides) ad libitum and were subjected to materials balance trials. Body composition was estimated in vivo by the body density method and daily energy expenditure (EE) was calculated from ME minus retained energy (RE). The results show that EE while not working ($EE_{resting}$) was $0.42kgW^{0.75}MJ/d$ and maintenance ME ($ME_m$) was $0.37kgW^{0.75}MJ/d$. ME requirement increased to 1.65 times maintenance for the work of 3 hours. The energy expended for doing exercise ($E_{exercise}$) was 9.56, 20.0 and 25.86 MJ/cow for treatments 1, 2 and 3 II, respectively. Fat retention was absent in all groups of working cows, but protein retention was only negative for cows undertaking 3 h work. The relationship between $E_{exercise}$ (MJ), work load (F, kN), work duration (t, h) and body mass (W, kg) was found to be: $E_{exercise}=(0.003F^{1.43}t^{0.93})/W^{0.09}MJ$. The maintenance requirement for digestible protein was $2.51kgW^{0.75}g/d$, whereas digestible protein for growth ($DP_{growth}$) and for work ($DP_{work}$) followed the equations: $DP_{growth}=[(258+1.25W^{0.75}){\Delta}Wkg/d]g$ and $DP_{work}=[12.59e^{0.95t}]g$, respectively The coefficients a, b and c for the calculation of $E_{exercise}$ components according to the Lawrence equation were found to be 2.56 J/kgW.m, 5.2 J/kg load carried.m and 0.29, respectively, thus efficiencies to convert ME into work were 0, 16.09, 27.3 and 32.44% for control, 1, 2 and 3 h/d work, respectively. ME and DP requirements for a 250 to 400 kg working buffalo cow allowing to growth up to 0.5 kg/d are presented.

DIGITAL TOPOLOGICAL PROPERTY OF THE DIGITAL 8-PSEUDOTORI

  • LEE, SIK;KIM, SAM-TAE;HAN, SANG-EON
    • Honam Mathematical Journal
    • /
    • v.26 no.4
    • /
    • pp.411-421
    • /
    • 2004
  • A digital $(k_0,\;k_1)$-homotopy is induced from digital $(k_0,\;k_1)$-continuity with the n kinds of $k_i$-adjacency relations in ${\mathbb{Z}}^n$, $i{\in}\{0,\;1\}$. The k-fundamental group, ${\pi}^k_1(X,\;x_0)$, is derived from the pointed digital k-homotopy, $k{\in}\{3^n-1(n{\geq}2),\;3^n-{\sum}^{r-2}_{k=0}C^n_k2^{n-k}-1(2{\leq}r{\leq}n-1(n{\geq}3)),\;2n(n{\geq}1)\}$. In this paper two kinds of digital 8-pseudotori stemmed from the minimal simple closed 4-curve and the minimal simple closed 8-curve with 8-contractibility or without 8-contractibility, e.g., $DT_8$ and $DT^{\prime}_8$, are introduced and their digital topological properties are studied by the calculation of the k-fundamental groups, $k{\in}\{8,\;32,\;64,\;80\}$.

  • PDF